sci-form 0.13.0

High-performance 3D molecular conformer generation using ETKDG distance geometry
Documentation 
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30

/target
.venv
venv
rdkit-master
openbabel-master
node_modules
docs/.vitepress/dist
docs/.vitepress/cache

# Locally-generated large data files (not committed — generate with scripts/)
# Use the _1k / _500 / _300 representative extracts committed to git instead.
chembl_36_chemreps.txt
GDB20.50000.smi
tests/fixtures/gdb20_reference.json
tests/fixtures/gdb20_ensemble.json
tests/fixtures/gdb20_reference.json.gz
tests/fixtures/gdb20_ensemble.json.gz
tests/fixtures/reference_coords.json
tests/fixtures/reference_coords_noff.json
tests/fixtures/reference_coords_no_mmff.json
data/chembl_36_chemreps.txt.gz
data/chembl_10k_largest.smi
data/chembl_10k_practical.smi
data/chembl_10k_practical_asc.smi
*.log
nohup.out
.venv-ci
vendor
dist
build